Abstract
Literature vibrational data concerning the interaction of formaldehyde with the isolated hydroxyl of amorphous silica are compared with the results of ab initio calculations by both the Hartree-Fock and correlated through perturbative technique (MP2 and MP3). Silanol H 3SiOH is chosen to mimic the silica free hydroxyl: H 2CO acts as H-acceptor. Calculated properties are the binding energy, vibrational spectrum in the harmonic approximation and free enthalpy of interaction. Excellent agreement with experiment is found. To characterize the intermolecular motions, a significant section of the intermolecular-potential hypersurface has been calculated; these results are so extremely flat as to render difficult the definition of proper normal modes. The comparison with the appropriate gas-phase complexes of formaldehyde shows that the acidity of H 3SiOH is intermediate between HCl and HF.
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